(2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide

C21H20N4O3 — CID 157012798

IUPAC(2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)[C@H]2OCC(=O)N(C3CC3)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C21H20N4O3/c22-10-14-3-1-4-15(9-14)11-24-21(27)20-19(16-5-2-8-23-12-16)25(17-6-7-17)18(26)13-28-20/h1-5,8-9,12,17,19-20H,6-7,11,13H2,(H,24,27)/t19-,20+/m1/s1
InChIKeyHXNAEOVFZPZXRI-UXHICEINSA-N
MW376.42 g/mol
LogP1.70
Rot. Bonds5

About (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide

(2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide (PubChem CID 157012798) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
PubChem CID157012798
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)[C@H]2OCC(=O)N(C3CC3)[C@@H]2c2cccnc2)c1
InChIInChI=1S/C21H20N4O3/c22-10-14-3-1-4-15(9-14)11-24-21(27)20-19(16-5-2-8-23-12-16)25(17-6-7-17)18(26)13-28-20/h1-5,8-9,12,17,19-20H,6-7,11,13H2,(H,24,27)/t19-,20+/m1/s1
InChIKeyHXNAEOVFZPZXRI-UXHICEINSA-N
XLogP1.70
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide (CID 157012798) is (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide is N#Cc1cccc(CNC(=O)[C@H]2OCC(=O)N(C3CC3)[C@@H]2c2cccnc2)c1.
What is the InChIKey of (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
The InChIKey is HXNAEOVFZPZXRI-UXHICEINSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-10-14-3-1-4-15(9-14)11-24-21(27)20-19(16-5-2-8-23-12-16)25(17-6-7-17)18(26)13-28-20/h1-5,8-9,12,17,19-20H,6-7,11,13H2,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide?
(2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-cyanophenyl)methyl]-4-cyclopropyl-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide is sourced from PubChem (CID 157012798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).